3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

C13H14BrN3S — CID 114001990

IUPAC3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCCC1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C13H14BrN3S/c1-2-3-10-8-16-13(18-10)17-12-5-4-9(7-15)6-11(12)14/h4-6,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyKBQSDASFPARHPE-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.00
Rot. Bonds3

About 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 114001990) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID114001990
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCCC1CN=C(Nc2ccc(C#N)cc2Br)S1
InChIInChI=1S/C13H14BrN3S/c1-2-3-10-8-16-13(18-10)17-12-5-4-9(7-15)6-11(12)14/h4-6,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyKBQSDASFPARHPE-UHFFFAOYSA-N
XLogP4.00
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791793
3-bromo-4-[(5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 106285807
3-bromo-4-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107791789
4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile
CID 113496050
3-[[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-4-methylbenzonitrile
CID 107154266
4-chloro-3-[[5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 107154583
3-chloro-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107809173
3-bromo-4-(propylamino)benzonitrile
CID 43722910
N-(5-methyl-3-pyridinyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107585929
3-bromo-4-(2-propylanilino)benzonitrile
CID 82797891
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 114001990) is 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CCCC1CN=C(Nc2ccc(C#N)cc2Br)S1.
What is the InChIKey of 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is KBQSDASFPARHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-2-3-10-8-16-13(18-10)17-12-5-4-9(7-15)6-11(12)14/h4-6,10H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 324.25 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 114001990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).